Compound Detail
CHEMBL1685052
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Basic Information
| ChEMBL ID | CHEMBL1685052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOTPGNNXVONELT-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
423.6
MW (Da)
6.11
ALogP
5
HBA
1
HBD
72.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 5.08
IC50 1 meas. best 4.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Kd | 5.08 | 4.61 | 8320.0 | 3 |
| BXPC-3 CHEMBL614530 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | Kd | = | 8320.0 | nM | 5.08 | SPR Competitive Binding Assay: SPR interaction analyses were performed with a Bi... | - |
| RAC-alpha serine/threonine-protein kinase | Kd | = | 36300.0 | nM | 4.44 | SPR Competitive Binding Assay: SPR interaction analyses were performed with a Bi... | - |
| RAC-alpha serine/threonine-protein kinase | Kd | = | 48700.0 | nM | 4.31 | SPR Competitive Binding Assay: SPR interaction analyses were performed with a Bi... | - |
| BXPC-3 | IC50 | = | 51000.0 | nM | 4.29 | Cytotoxicity against human BxPC3 cells by MTT assay | 21353784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21353784 | 10.1016/j.bmc.2011.01.049 | RAC-alpha serine/threonine-protein kinase | 1 |
| 21353784 | 10.1016/j.bmc.2011.01.049 | BXPC-3 | 1 |
Data from ChEMBL 36 via Core Engine